Carbon clusters near the crossover to fullerene stability
نویسندگان
چکیده
The thermodynamic stability of structural isomers of C24, C26, C28 and C32, including fullerenes, is studied using density functional and quantum Monte Carlo methods. The energetic ordering of the different isomers depends sensitively on the treatment of electron correlation. Fixed-node diffusion quantum Monte Carlo calculations predict that a C24 isomer is the smallest stable graphitic fragment and that the smallest stable fullerenes are the C26 and C28 clusters with C2v and Td symmetry, respectively. These results support proposals that a C28 solid could be synthesized by cluster deposition.
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